GENERAL INFO

Title: 000228238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -482.504455253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7210 -0.8523 3.5777 3.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5668 -68.1779 -71.9120 -0.6744 11.2166 0.5986

JOB |

Energies

Energy Value Units
SCF Done: -482.504529110 Eh
Zero-point correction 0.249937 Eh
Thermal correction to Energy 0.261498 Eh
Thermal correction to Enthalpy 0.262443 Eh
Thermal correction to Gibbs Free Energy 0.211867 Eh
Sum of electronic and zero-point Energies -482.254592 Eh
Sum of electronic and thermal Energies -482.243031 Eh
Sum of electronic and thermal Enthalpies -482.242086 Eh
Sum of electronic and thermal Free Energies -482.292662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7288 -0.4404 -3.6505 3.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5957 -68.0986 -72.0350 -0.7542 11.2437 -0.5477

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